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CHEMBLOCK-ZINC00056294

 MMsINC code: MMs00490910
Type: Neutral
Formula: C13H9F3N8
SMILES:   FC(F)(F)c1n2N=C(NCn3nnc4c3cccc4)C=Cc2nn1
InChI:   InChI=1/C13H9F3N8/c14-13(15,16)12-20-19-11-6-5-10(21-24(11)12)17-7-23-9-4-2-1-3-8(9)18-22-23/h1-6H,7H2,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.265 g/mol  logS: -2.77069  SlogP: 2.0552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879479  Sterimol/B1: 3.28324  Sterimol/B2: 4.17731  Sterimol/B3: 5.12644
  Sterimol/B4: 5.35091  Sterimol/L: 15.3022 
 
 Surface and Volume Properties
  Accessible surface: 523.824  Positive charged surface: 206.028  Negative charged surface: 317.797  Volume: 261.5
  Hydrophobic surface: 276.942  Hydrophilic surface: 246.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.